(1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

C24H33NO3S — CID 10364551

IUPAC(1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESC[C@H]1[C@H]2CC[C@@](CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)([C@H]1O)C2(C)C
InChIInChI=1S/C24H33NO3S/c1-17-19-9-11-24(21(17)26,22(19,2)3)16-29(27,28)25-14-12-23(13-15-25)10-8-18-6-4-5-7-20(18)23/h4-8,10,17,19,21,26H,9,11-16H2,1-3H3/t17-,19+,21-,24+/m0/s1
InChIKeyWDCPKDGQHJWMLP-VCWCOCMLSA-N
MW415.60 g/mol
LogP3.81
Rot. Bonds3

About (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

(1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 10364551) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID10364551
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name(1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESC[C@H]1[C@H]2CC[C@@](CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)([C@H]1O)C2(C)C
InChIInChI=1S/C24H33NO3S/c1-17-19-9-11-24(21(17)26,22(19,2)3)16-29(27,28)25-14-12-23(13-15-25)10-8-18-6-4-5-7-20(18)23/h4-8,10,17,19,21,26H,9,11-16H2,1-3H3/t17-,19+,21-,24+/m0/s1
InChIKeyWDCPKDGQHJWMLP-VCWCOCMLSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 10364551) is (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is C[C@H]1[C@H]2CC[C@@](CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)([C@H]1O)C2(C)C.
What is the InChIKey of (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is WDCPKDGQHJWMLP-VCWCOCMLSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-17-19-9-11-24(21(17)26,22(19,2)3)16-29(27,28)25-14-12-23(13-15-25)10-8-18-6-4-5-7-20(18)23/h4-8,10,17,19,21,26H,9,11-16H2,1-3H3/t17-,19+,21-,24+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 415.60 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10364551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).